2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

C17H22N4O2S — CID 119745463

IUPAC2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C17H22N4O2S/c1-11(2)6-15(22)20-13-5-3-4-12(7-13)9-19-17(23)14-10-24-16(8-18)21-14/h3-5,7,10-11H,6,8-9,18H2,1-2H3,(H,19,23)(H,20,22)
InChIKeySLNDSLFEBPNXGP-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.52
Rot. Bonds7

About 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 119745463) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID119745463
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CC(=O)Nc1cccc(CNC(=O)c2csc(CN)n2)c1
InChIInChI=1S/C17H22N4O2S/c1-11(2)6-15(22)20-13-5-3-4-12(7-13)9-19-17(23)14-10-24-16(8-18)21-14/h3-5,7,10-11H,6,8-9,18H2,1-2H3,(H,19,23)(H,20,22)
InChIKeySLNDSLFEBPNXGP-UHFFFAOYSA-N
XLogP2.52
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643
2-(aminomethyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119718237
2-(aminomethyl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119734832
2-(aminomethyl)-N-[[3-(diethylaminomethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 119847461
2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119752010
N-[3-[(3-aminobutanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119745470
N-[3-[(3-aminopropanoylamino)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119301478
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]-3-methylbutanamide
CID 119745433
2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120624899

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 119745463) is 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(C)CC(=O)Nc1cccc(CNC(=O)c2csc(CN)n2)c1.
What is the InChIKey of 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SLNDSLFEBPNXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(2)6-15(22)20-13-5-3-4-12(7-13)9-19-17(23)14-10-24-16(8-18)21-14/h3-5,7,10-11H,6,8-9,18H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119745463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).